About N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine
N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 52951664) has the molecular formula C25H26Cl2N6OS
and a molecular weight of 529.50 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine |
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| PubChem CID | 52951664 |
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| Molecular Formula | C25H26Cl2N6OS |
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| Molecular Weight | 529.50 g/mol |
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| Exact Mass | 528.13 |
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| IUPAC Name | N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine |
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| SMILES | Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1 |
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| InChI | InChI=1S/C25H26Cl2N6OS/c26-19-7-4-8-20(15-19)29-23-21-16-28-33(17-22(27)18-5-2-1-3-6-18)24(21)31-25(30-23)35-14-11-32-9-12-34-13-10-32/h1-8,15-16,22H,9-14,17H2,(H,29,30,31) |
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| InChIKey | UWCATRMYQSEPKR-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 68.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.50 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 52951664) is N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine is Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1.
What is the InChIKey of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UWCATRMYQSEPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6OS/c26-19-7-4-8-20(15-19)29-23-21-16-28-33(17-22(27)18-5-2-1-3-6-18)24(21)31-25(30-23)35-14-11-32-9-12-34-13-10-32/h1-8,15-16,22H,9-14,17H2,(H,29,30,31).
What are the key properties of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 529.50 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 52951664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).